REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r8x_1_C DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.891 176.870 0.034 0.000 1.165 8 L CA 0.000 54.855 54.840 0.026 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 A N 1.819 124.657 122.820 0.030 0.000 2.362 9 A HA 0.666 4.986 4.320 -0.000 0.000 0.276 9 A C 0.581 178.187 177.584 0.038 0.000 1.153 9 A CA 0.545 52.603 52.037 0.034 0.000 0.813 9 A CB -0.241 18.773 19.000 0.023 0.000 1.081 9 A HN 2.005 nan 8.150 nan 0.000 0.507 10 T N -1.447 113.142 114.554 0.059 0.000 2.926 10 T HA 0.341 4.690 4.350 -0.000 0.000 0.289 10 T C 0.986 175.710 174.700 0.040 0.000 1.054 10 T CA -0.031 62.112 62.100 0.073 0.000 1.015 10 T CB 0.760 69.714 68.868 0.143 0.000 1.167 10 T HN 1.335 nan 8.240 nan 0.000 0.526 11 C N -0.253 119.027 119.300 -0.033 0.000 2.511 11 C HA 0.288 4.748 4.460 -0.000 0.000 0.277 11 C C 1.391 176.194 174.990 -0.310 0.000 1.451 11 C CA -0.349 58.554 59.018 -0.192 0.000 1.735 11 C CB -2.474 25.088 27.740 -0.295 0.000 1.704 11 C HN 0.806 nan 8.230 nan 0.000 0.571 12 Y N 1.687 122.019 120.300 0.052 0.000 2.444 12 Y HA 0.484 5.034 4.550 -0.001 0.000 0.249 12 Y C 1.526 177.469 175.900 0.070 0.000 1.134 12 Y CA 0.713 58.853 58.100 0.067 0.000 1.261 12 Y CB 0.147 38.669 38.460 0.103 0.000 1.143 12 Y HN 0.598 nan 8.280 nan 0.000 0.523 13 G N 0.011 108.917 108.800 0.177 0.000 2.357 13 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.643 13 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.643 13 G C -3.230 171.751 174.900 0.135 0.000 1.358 13 G CA -1.601 43.579 45.100 0.133 0.000 0.986 13 G HN -0.233 nan 8.290 nan 0.000 0.620 14 P HA 0.428 nan 4.420 nan 0.000 0.269 14 P C 0.337 177.711 177.300 0.123 0.000 1.209 14 P CA -0.070 63.084 63.100 0.090 0.000 0.776 14 P CB 1.189 32.929 31.700 0.066 0.000 0.876 15 V N -0.496 119.478 119.914 0.100 0.000 2.960 15 V HA 0.747 4.867 4.120 -0.000 0.000 0.315 15 V C 0.010 176.147 176.094 0.072 0.000 1.087 15 V CA -1.040 61.326 62.300 0.111 0.000 0.982 15 V CB 1.642 33.488 31.823 0.038 0.000 1.039 15 V HN 0.597 nan 8.190 nan 0.000 0.437 16 S N 1.982 117.729 115.700 0.079 0.000 2.593 16 S HA 0.565 5.035 4.470 -0.000 0.000 0.269 16 S C 1.341 175.962 174.600 0.034 0.000 1.334 16 S CA 0.090 58.323 58.200 0.055 0.000 1.015 16 S CB 1.207 64.445 63.200 0.063 0.000 0.912 16 S HN 1.964 nan 8.310 nan 0.000 0.541 17 A N 1.023 123.860 122.820 0.028 0.000 1.933 17 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 17 A C 1.794 179.388 177.584 0.017 0.000 1.175 17 A CA 1.901 53.949 52.037 0.019 0.000 0.628 17 A CB -1.301 17.710 19.000 0.018 0.000 0.814 17 A HN 1.011 nan 8.150 nan 0.000 0.444 18 D N -0.513 119.902 120.400 0.025 0.000 2.117 18 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 18 D C 1.713 178.028 176.300 0.025 0.000 0.987 18 D CA 1.572 55.588 54.000 0.027 0.000 0.829 18 D CB -0.106 40.715 40.800 0.035 0.000 0.961 18 D HN 0.135 nan 8.370 nan 0.000 0.460 19 V N 0.181 120.111 119.914 0.027 0.000 2.358 19 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 19 V C 2.448 178.521 176.094 -0.034 0.000 1.047 19 V CA 1.740 64.044 62.300 0.007 0.000 1.035 19 V CB -0.485 31.349 31.823 0.019 0.000 0.658 19 V HN 0.289 nan 8.190 nan 0.000 0.452 20 M N 0.349 119.931 119.600 -0.029 0.000 2.229 20 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 20 M C 1.999 178.289 176.300 -0.017 0.000 1.063 20 M CA 1.948 57.228 55.300 -0.033 0.000 1.114 20 M CB -0.567 32.022 32.600 -0.019 0.000 1.387 20 M HN 0.273 nan 8.290 nan 0.000 0.420 21 A N -0.371 122.446 122.820 -0.004 0.000 1.898 21 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 21 A C 2.142 179.728 177.584 0.003 0.000 1.181 21 A CA 1.766 53.804 52.037 0.002 0.000 0.620 21 A CB -0.540 18.465 19.000 0.008 0.000 0.819 21 A HN 0.536 nan 8.150 nan 0.000 0.442 22 K N -0.222 120.181 120.400 0.005 0.000 2.057 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 22 K C 2.235 178.837 176.600 0.002 0.000 1.049 22 K CA 1.163 57.456 56.287 0.010 0.000 0.931 22 K CB -0.311 32.201 32.500 0.020 0.000 0.714 22 K HN 0.423 nan 8.250 nan 0.000 0.440 23 A N 1.415 124.225 122.820 -0.015 0.000 2.015 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 23 A C 2.051 179.628 177.584 -0.012 0.000 1.163 23 A CA 1.263 53.286 52.037 -0.024 0.000 0.646 23 A CB -0.301 18.664 19.000 -0.060 0.000 0.806 23 A HN 0.229 nan 8.150 nan 0.000 0.448 24 E N 0.587 120.782 120.200 -0.008 0.000 2.204 24 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 24 E C 0.703 177.304 176.600 0.001 0.000 0.990 24 E CA 1.236 57.634 56.400 -0.003 0.000 0.821 24 E CB -0.227 29.472 29.700 -0.001 0.000 0.750 24 E HN 0.723 nan 8.360 nan 0.000 0.477 25 N N -0.256 118.447 118.700 0.004 0.000 2.235 25 N HA 0.080 4.820 4.740 -0.000 0.000 0.209 25 N C -0.498 175.017 175.510 0.010 0.000 1.122 25 N CA -0.257 52.797 53.050 0.007 0.000 0.845 25 N CB 0.573 39.065 38.487 0.009 0.000 1.004 25 N HN 0.011 nan 8.380 nan 0.000 0.499 26 I N 1.277 121.853 120.570 0.010 0.000 2.396 26 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 26 I C 1.126 177.249 176.117 0.011 0.000 1.056 26 I CA 0.290 61.599 61.300 0.015 0.000 1.365 26 I CB 1.027 39.037 38.000 0.016 0.000 1.407 26 I HN 0.152 nan 8.210 nan 0.000 0.509 27 R N 4.291 124.798 120.500 0.010 0.000 2.279 27 R HA 0.278 4.617 4.340 -0.000 0.000 0.195 27 R C -0.255 176.046 176.300 0.002 0.000 0.905 27 R CA -0.081 56.021 56.100 0.004 0.000 1.044 27 R CB 0.573 30.871 30.300 -0.002 0.000 1.056 27 R HN 0.405 nan 8.270 nan 0.000 0.535 28 L N 1.063 122.291 121.223 0.009 0.000 2.410 28 L HA 0.490 4.829 4.340 -0.000 0.000 0.270 28 L C -1.582 175.306 176.870 0.029 0.000 0.983 28 L CA -1.044 53.800 54.840 0.008 0.000 0.822 28 L CB 1.936 43.990 42.059 -0.009 0.000 1.285 28 L HN -0.152 nan 8.230 nan 0.000 0.409 29 L N 6.218 127.454 121.223 0.021 0.000 2.298 29 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 29 L C -1.097 175.772 176.870 -0.002 0.000 1.013 29 L CA -0.049 54.801 54.840 0.016 0.000 0.824 29 L CB 1.046 43.111 42.059 0.009 0.000 1.221 29 L HN 0.563 nan 8.230 nan 0.000 0.418 30 I N 6.206 126.758 120.570 -0.030 0.000 2.336 30 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 30 I C -0.649 175.244 176.117 -0.373 0.000 0.991 30 I CA -0.507 60.718 61.300 -0.125 0.000 1.227 30 I CB 1.267 39.252 38.000 -0.026 0.000 1.366 30 I HN 0.472 nan 8.210 nan 0.000 0.466 31 L N 4.934 125.990 121.223 -0.278 0.000 2.346 31 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 31 L C -0.399 176.329 176.870 -0.237 0.000 1.007 31 L CA -0.765 53.912 54.840 -0.271 0.000 0.818 31 L CB 1.932 43.940 42.059 -0.086 0.000 1.284 31 L HN 0.496 nan 8.230 nan 0.000 0.424 32 D N 0.620 120.893 120.400 -0.212 0.000 2.354 32 D HA 0.313 4.952 4.640 -0.000 0.000 0.247 32 D C 0.365 176.687 176.300 0.036 0.000 1.138 32 D CA -0.332 53.653 54.000 -0.024 0.000 0.958 32 D CB 1.898 42.736 40.800 0.063 0.000 1.144 32 D HN 0.171 nan 8.370 nan 0.000 0.458 33 V N 0.351 120.311 119.914 0.078 0.000 2.502 33 V HA 0.050 4.170 4.120 -0.000 0.000 0.234 33 V C 0.202 176.336 176.094 0.066 0.000 1.072 33 V CA 0.558 62.924 62.300 0.110 0.000 1.094 33 V CB -0.279 31.632 31.823 0.148 0.000 0.761 33 V HN 0.569 nan 8.190 nan 0.000 0.489 34 D N 1.140 121.569 120.400 0.049 0.000 2.342 34 D HA 0.387 5.026 4.640 -0.000 0.000 0.260 34 D C 1.009 177.324 176.300 0.024 0.000 1.278 34 D CA 1.317 55.328 54.000 0.017 0.000 0.910 34 D CB 0.762 41.572 40.800 0.017 0.000 1.079 34 D HN 0.605 nan 8.370 nan 0.000 0.496 35 G N 1.120 109.927 108.800 0.012 0.000 2.201 35 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.212 35 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.212 35 G C 0.789 175.707 174.900 0.030 0.000 0.994 35 G CA 0.147 45.259 45.100 0.021 0.000 0.644 35 G HN 0.465 nan 8.290 nan 0.000 0.508 36 V N 0.014 119.950 119.914 0.037 0.000 3.001 36 V HA 0.365 4.484 4.120 -0.000 0.000 0.228 36 V C 2.375 178.502 176.094 0.055 0.000 1.204 36 V CA 1.261 63.587 62.300 0.042 0.000 1.247 36 V CB -0.187 31.660 31.823 0.038 0.000 1.093 36 V HN 0.187 nan 8.190 nan 0.000 0.504 37 L N 0.940 122.212 121.223 0.082 0.000 2.341 37 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 37 L C 1.278 178.190 176.870 0.071 0.000 1.115 37 L CA 0.890 55.819 54.840 0.148 0.000 0.820 37 L CB 0.026 42.262 42.059 0.295 0.000 0.944 37 L HN 0.517 nan 8.230 nan 0.000 0.452 38 S N -2.042 113.640 115.700 -0.030 0.000 2.759 38 S HA 0.218 4.688 4.470 -0.000 0.000 0.310 38 S C 0.188 174.765 174.600 -0.039 0.000 1.123 38 S CA -0.406 57.727 58.200 -0.110 0.000 0.959 38 S CB 1.436 64.504 63.200 -0.220 0.000 1.172 38 S HN 0.197 nan 8.310 nan 0.000 0.539 39 D N -1.432 118.948 120.400 -0.034 0.000 2.325 39 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 39 D C 1.276 177.563 176.300 -0.020 0.000 1.096 39 D CA 0.470 54.462 54.000 -0.013 0.000 0.844 39 D CB -0.443 40.357 40.800 -0.000 0.000 0.925 39 D HN 1.266 nan 8.370 nan 0.000 0.513 40 G N 0.105 108.887 108.800 -0.031 0.000 2.176 40 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 40 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 40 G C 0.035 174.900 174.900 -0.059 0.000 0.986 40 G CA 0.099 45.180 45.100 -0.031 0.000 0.643 40 G HN 0.383 nan 8.290 nan 0.000 0.522 41 L N 1.632 122.806 121.223 -0.081 0.000 2.326 41 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 41 L C 0.297 177.070 176.870 -0.161 0.000 1.092 41 L CA -0.834 53.904 54.840 -0.169 0.000 0.810 41 L CB 1.034 42.941 42.059 -0.253 0.000 1.153 41 L HN -0.020 nan 8.230 nan 0.000 0.439 42 I N 3.220 123.663 120.570 -0.213 0.000 2.382 42 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 42 I C -0.593 175.408 176.117 -0.194 0.000 1.002 42 I CA -0.523 60.708 61.300 -0.115 0.000 1.135 42 I CB 1.162 39.127 38.000 -0.059 0.000 1.288 42 I HN 0.389 nan 8.210 nan 0.000 0.448 43 Y N 6.470 126.756 120.300 -0.024 0.000 2.383 43 Y HA 0.478 5.028 4.550 -0.001 0.000 0.344 43 Y C 0.425 176.321 175.900 -0.006 0.000 0.986 43 Y CA -0.158 57.933 58.100 -0.015 0.000 1.175 43 Y CB 1.153 39.603 38.460 -0.017 0.000 1.152 43 Y HN 0.409 nan 8.280 nan 0.000 0.511 44 M N 2.811 122.470 119.600 0.099 0.000 2.393 44 M HA 0.611 5.091 4.480 -0.000 0.000 0.316 44 M C 0.263 176.601 176.300 0.063 0.000 1.087 44 M CA -0.571 54.767 55.300 0.064 0.000 0.937 44 M CB 2.214 34.828 32.600 0.024 0.000 1.668 44 M HN 0.789 nan 8.290 nan 0.000 0.438 45 G N 0.582 109.414 108.800 0.052 0.000 2.568 45 G HA2 0.344 4.304 3.960 -0.000 0.000 0.313 45 G HA3 0.344 4.304 3.960 -0.000 0.000 0.313 45 G C 0.101 175.018 174.900 0.029 0.000 1.227 45 G CA -0.573 44.553 45.100 0.042 0.000 0.979 45 G HN 0.707 nan 8.290 nan 0.000 0.486 46 N N -0.360 118.355 118.700 0.024 0.000 2.331 46 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 46 N C 1.398 176.918 175.510 0.017 0.000 1.019 46 N CA 0.644 53.705 53.050 0.018 0.000 0.881 46 N CB 0.070 38.566 38.487 0.016 0.000 0.972 46 N HN 0.577 nan 8.380 nan 0.000 0.435 47 N N -0.273 118.438 118.700 0.018 0.000 2.314 47 N HA 0.128 4.868 4.740 -0.000 0.000 0.200 47 N C 0.561 176.082 175.510 0.018 0.000 1.135 47 N CA 0.211 53.271 53.050 0.016 0.000 0.835 47 N CB 0.528 39.024 38.487 0.015 0.000 0.989 47 N HN 0.151 nan 8.380 nan 0.000 0.478 48 G N 1.243 110.055 108.800 0.021 0.000 2.136 48 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 48 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 48 G C -0.361 174.556 174.900 0.028 0.000 0.989 48 G CA -0.231 44.883 45.100 0.023 0.000 0.682 48 G HN 0.346 nan 8.290 nan 0.000 0.522 49 E N 0.444 120.663 120.200 0.031 0.000 2.398 49 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 49 E C 0.334 176.963 176.600 0.049 0.000 1.046 49 E CA 0.114 56.536 56.400 0.036 0.000 0.908 49 E CB 1.026 30.746 29.700 0.034 0.000 0.963 49 E HN 0.450 nan 8.360 nan 0.000 0.431 50 E N 2.475 122.707 120.200 0.054 0.000 2.256 50 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 50 E C -1.387 175.260 176.600 0.078 0.000 0.877 50 E CA -0.543 55.899 56.400 0.071 0.000 0.757 50 E CB 0.888 30.624 29.700 0.061 0.000 1.183 50 E HN 0.385 nan 8.360 nan 0.000 0.418 51 L N 3.258 124.547 121.223 0.111 0.000 2.354 51 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 51 L C -0.315 176.628 176.870 0.122 0.000 1.005 51 L CA -0.812 54.076 54.840 0.081 0.000 0.819 51 L CB 2.085 44.135 42.059 -0.016 0.000 1.311 51 L HN 0.374 nan 8.230 nan 0.000 0.423 52 K N 1.052 121.476 120.400 0.040 0.000 2.469 52 K HA 0.811 5.131 4.320 -0.000 0.000 0.254 52 K C -1.511 174.961 176.600 -0.214 0.000 0.939 52 K CA -0.642 55.600 56.287 -0.074 0.000 0.812 52 K CB 2.430 34.817 32.500 -0.188 0.000 1.301 52 K HN 0.673 nan 8.250 nan 0.000 0.433 53 A N 3.375 126.025 122.820 -0.283 0.000 2.304 53 A HA 0.701 5.021 4.320 -0.000 0.000 0.323 53 A C -1.281 176.044 177.584 -0.431 0.000 1.195 53 A CA -0.496 51.402 52.037 -0.231 0.000 0.826 53 A CB 0.083 19.034 19.000 -0.082 0.000 1.184 53 A HN 0.536 nan 8.150 nan 0.000 0.496 54 F N 0.567 120.535 119.950 0.031 0.000 2.556 54 F HA 0.443 4.970 4.527 -0.000 0.000 0.327 54 F C 0.500 176.319 175.800 0.031 0.000 1.059 54 F CA -0.603 57.416 58.000 0.033 0.000 0.953 54 F CB 2.148 41.166 39.000 0.029 0.000 1.227 54 F HN 0.661 nan 8.300 nan 0.000 0.478 55 N N -0.001 118.840 118.700 0.234 0.000 2.419 55 N HA 0.349 5.089 4.740 -0.000 0.000 0.277 55 N C 0.805 176.398 175.510 0.139 0.000 1.006 55 N CA -0.545 52.592 53.050 0.145 0.000 0.923 55 N CB 1.638 40.191 38.487 0.109 0.000 1.140 55 N HN 0.543 nan 8.380 nan 0.000 0.488 56 V N 2.092 122.072 119.914 0.109 0.000 2.469 56 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 56 V C 2.195 178.361 176.094 0.120 0.000 1.064 56 V CA 1.423 63.784 62.300 0.102 0.000 1.066 56 V CB -0.653 31.218 31.823 0.080 0.000 0.667 56 V HN 0.719 nan 8.190 nan 0.000 0.461 57 R N 0.457 121.017 120.500 0.101 0.000 2.091 57 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 57 R C 2.096 178.485 176.300 0.150 0.000 1.136 57 R CA 2.168 58.331 56.100 0.105 0.000 0.959 57 R CB -0.433 29.912 30.300 0.076 0.000 0.856 57 R HN 0.605 nan 8.270 nan 0.000 0.437 58 D N -0.772 119.706 120.400 0.131 0.000 2.117 58 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 58 D C 1.739 178.110 176.300 0.117 0.000 0.987 58 D CA 1.552 55.626 54.000 0.123 0.000 0.829 58 D CB -0.548 40.325 40.800 0.120 0.000 0.961 58 D HN 0.489 nan 8.370 nan 0.000 0.460 59 G N -0.201 108.666 108.800 0.112 0.000 2.440 59 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 59 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 59 G C 1.616 176.571 174.900 0.092 0.000 1.154 59 G CA 0.694 45.838 45.100 0.074 0.000 0.767 59 G HN 0.291 nan 8.290 nan 0.000 0.552 60 Y N 1.861 122.176 120.300 0.025 0.000 2.145 60 Y HA -0.056 4.494 4.550 -0.000 0.000 0.286 60 Y C 2.804 178.721 175.900 0.028 0.000 1.145 60 Y CA 1.763 59.878 58.100 0.025 0.000 1.148 60 Y CB -0.515 37.965 38.460 0.032 0.000 0.981 60 Y HN 0.131 nan 8.280 nan 0.000 0.507 61 G N 0.268 109.213 108.800 0.242 0.000 2.418 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 61 G C 1.715 176.639 174.900 0.040 0.000 1.158 61 G CA 1.345 46.537 45.100 0.153 0.000 0.771 61 G HN 0.500 nan 8.290 nan 0.000 0.545 62 I N 0.062 120.648 120.570 0.027 0.000 2.226 62 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 62 I C 2.940 179.031 176.117 -0.042 0.000 1.100 62 I CA 0.657 61.956 61.300 -0.003 0.000 1.374 62 I CB -0.125 37.875 38.000 -0.000 0.000 1.057 62 I HN -0.004 nan 8.210 nan 0.000 0.413 63 R N 0.221 120.670 120.500 -0.084 0.000 2.096 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 63 R C 2.337 178.543 176.300 -0.156 0.000 1.127 63 R CA 1.273 57.293 56.100 -0.132 0.000 0.968 63 R CB -1.326 28.859 30.300 -0.191 0.000 0.861 63 R HN 0.418 nan 8.270 nan 0.000 0.440 64 C N 0.082 119.269 119.300 -0.189 0.000 2.453 64 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 64 C C 2.887 177.840 174.990 -0.061 0.000 1.262 64 C CA 0.705 59.638 59.018 -0.141 0.000 1.718 64 C CB -1.059 26.617 27.740 -0.106 0.000 2.031 64 C HN 0.546 nan 8.230 nan 0.000 0.480 65 A N 0.350 123.149 122.820 -0.035 0.000 1.877 65 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 65 A C 2.093 179.668 177.584 -0.015 0.000 1.186 65 A CA 1.549 53.578 52.037 -0.012 0.000 0.620 65 A CB -0.675 18.326 19.000 0.001 0.000 0.822 65 A HN 0.615 nan 8.150 nan 0.000 0.443 66 L N -0.122 121.087 121.223 -0.023 0.000 2.141 66 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 66 L C 2.443 179.300 176.870 -0.021 0.000 1.094 66 L CA 1.631 56.462 54.840 -0.016 0.000 0.763 66 L CB -0.518 41.529 42.059 -0.020 0.000 0.908 66 L HN 0.636 nan 8.230 nan 0.000 0.437 67 T N -5.675 108.856 114.554 -0.037 0.000 3.188 67 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 67 T C 0.889 175.574 174.700 -0.025 0.000 1.077 67 T CA -0.002 62.077 62.100 -0.035 0.000 0.967 67 T CB 0.181 69.018 68.868 -0.051 0.000 1.006 67 T HN 0.067 nan 8.240 nan 0.000 0.552 68 S N 1.648 117.336 115.700 -0.019 0.000 2.902 68 S HA 0.300 4.770 4.470 -0.000 0.000 0.250 68 S C -0.091 174.506 174.600 -0.004 0.000 1.046 68 S CA -0.468 57.725 58.200 -0.011 0.000 1.069 68 S CB -0.089 63.106 63.200 -0.009 0.000 0.967 68 S HN 0.555 nan 8.310 nan 0.000 0.530 69 D N 1.464 121.862 120.400 -0.003 0.000 2.772 69 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 69 D C -0.703 175.599 176.300 0.003 0.000 1.143 69 D CA 0.741 54.742 54.000 0.001 0.000 0.700 69 D CB -1.340 39.461 40.800 0.001 0.000 1.076 69 D HN 0.556 nan 8.370 nan 0.000 0.430 70 I N 0.721 121.294 120.570 0.005 0.000 2.439 70 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 70 I C 0.566 176.692 176.117 0.014 0.000 1.023 70 I CA -0.989 60.316 61.300 0.007 0.000 1.100 70 I CB 1.535 39.539 38.000 0.007 0.000 1.238 70 I HN -0.115 nan 8.210 nan 0.000 0.445 71 E N 4.633 124.843 120.200 0.016 0.000 2.390 71 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 71 E C -0.775 175.846 176.600 0.036 0.000 1.076 71 E CA -0.127 56.294 56.400 0.035 0.000 0.905 71 E CB 2.060 31.770 29.700 0.016 0.000 0.984 71 E HN 0.216 nan 8.360 nan 0.000 0.427 72 V N 1.237 121.194 119.914 0.071 0.000 2.588 72 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 72 V C -0.265 175.897 176.094 0.113 0.000 1.042 72 V CA -0.738 61.599 62.300 0.062 0.000 0.877 72 V CB 1.692 33.539 31.823 0.039 0.000 0.996 72 V HN 0.740 nan 8.190 nan 0.000 0.425 73 A N 5.118 127.991 122.820 0.089 0.000 2.454 73 A HA 0.954 5.274 4.320 -0.000 0.000 0.302 73 A C -1.187 176.463 177.584 0.110 0.000 1.079 73 A CA -0.582 51.546 52.037 0.152 0.000 0.731 73 A CB 1.483 20.584 19.000 0.168 0.000 1.299 73 A HN 0.737 nan 8.150 nan 0.000 0.413 74 I N 1.755 122.421 120.570 0.161 0.000 2.436 74 I HA 0.420 4.589 4.170 -0.000 0.000 0.289 74 I C -1.073 175.176 176.117 0.219 0.000 1.010 74 I CA -0.237 61.138 61.300 0.125 0.000 1.098 74 I CB 1.730 39.784 38.000 0.090 0.000 1.266 74 I HN 0.483 nan 8.210 nan 0.000 0.434 75 I N 5.271 125.938 120.570 0.161 0.000 2.410 75 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 75 I C -0.173 176.037 176.117 0.155 0.000 1.009 75 I CA -0.269 61.151 61.300 0.200 0.000 1.111 75 I CB 2.038 40.143 38.000 0.175 0.000 1.262 75 I HN 0.454 nan 8.210 nan 0.000 0.443 76 T N 2.774 117.420 114.554 0.154 0.000 2.906 76 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 76 T C 0.916 175.682 174.700 0.109 0.000 1.061 76 T CA -0.219 61.955 62.100 0.123 0.000 1.000 76 T CB 1.822 70.758 68.868 0.114 0.000 1.103 76 T HN 0.709 nan 8.240 nan 0.000 0.486 77 G N 2.070 110.923 108.800 0.089 0.000 2.494 77 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 77 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 77 G C 0.735 175.673 174.900 0.063 0.000 1.140 77 G CA 0.159 45.301 45.100 0.071 0.000 0.801 77 G HN 0.621 nan 8.290 nan 0.000 0.536 78 R N -0.478 120.061 120.500 0.065 0.000 2.541 78 R HA 0.604 4.943 4.340 -0.000 0.000 0.263 78 R C -0.529 175.810 176.300 0.066 0.000 1.112 78 R CA -0.482 55.653 56.100 0.058 0.000 1.170 78 R CB 0.803 31.135 30.300 0.053 0.000 1.167 78 R HN 0.016 nan 8.270 nan 0.000 0.582 79 K N 0.338 120.773 120.400 0.058 0.000 2.578 79 K HA 0.552 4.872 4.320 -0.000 0.000 0.250 79 K C -2.043 174.589 176.600 0.054 0.000 0.955 79 K CA -0.391 55.930 56.287 0.057 0.000 0.825 79 K CB 1.876 34.406 32.500 0.049 0.000 1.151 79 K HN 0.700 nan 8.250 nan 0.000 0.432 80 A N 3.390 126.247 122.820 0.061 0.000 2.488 80 A HA 0.304 4.624 4.320 -0.000 0.000 0.298 80 A C -0.057 177.562 177.584 0.058 0.000 1.044 80 A CA -0.716 51.358 52.037 0.062 0.000 0.693 80 A CB 1.725 20.772 19.000 0.078 0.000 1.272 80 A HN 0.784 nan 8.150 nan 0.000 0.402 81 K N 1.493 121.921 120.400 0.046 0.000 2.209 81 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 81 K C 1.576 178.201 176.600 0.042 0.000 1.048 81 K CA 2.517 58.825 56.287 0.034 0.000 0.940 81 K CB -0.695 31.820 32.500 0.026 0.000 0.729 81 K HN 0.887 nan 8.250 nan 0.000 0.451 82 L N -2.028 119.237 121.223 0.070 0.000 2.191 82 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 82 L C 1.781 178.717 176.870 0.111 0.000 1.103 82 L CA 1.265 56.164 54.840 0.099 0.000 0.769 82 L CB -0.887 41.258 42.059 0.144 0.000 0.908 82 L HN -0.111 nan 8.230 nan 0.000 0.438 83 V N 0.284 120.269 119.914 0.119 0.000 2.453 83 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 83 V C 2.634 178.724 176.094 -0.006 0.000 1.048 83 V CA 1.814 64.174 62.300 0.101 0.000 1.049 83 V CB -0.665 31.243 31.823 0.141 0.000 0.672 83 V HN 0.513 nan 8.190 nan 0.000 0.457 84 E N 0.208 120.408 120.200 -0.001 0.000 2.058 84 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 84 E C 1.948 178.516 176.600 -0.054 0.000 0.997 84 E CA 1.598 57.978 56.400 -0.032 0.000 0.801 84 E CB -0.228 29.459 29.700 -0.022 0.000 0.746 84 E HN 0.587 nan 8.360 nan 0.000 0.450 85 D N 0.248 120.623 120.400 -0.041 0.000 2.117 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 85 D C 1.965 178.201 176.300 -0.107 0.000 0.987 85 D CA 0.949 54.917 54.000 -0.054 0.000 0.829 85 D CB -0.187 40.600 40.800 -0.023 0.000 0.961 85 D HN -0.050 nan 8.370 nan 0.000 0.460 86 R N 0.623 121.015 120.500 -0.179 0.000 2.081 86 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 86 R C 2.133 178.273 176.300 -0.266 0.000 1.131 86 R CA 1.256 57.144 56.100 -0.353 0.000 0.960 86 R CB -0.987 28.808 30.300 -0.842 0.000 0.856 86 R HN 0.187 nan 8.270 nan 0.000 0.436 87 C N -0.208 118.976 119.300 -0.192 0.000 2.425 87 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 87 C C 2.751 177.677 174.990 -0.107 0.000 1.280 87 C CA 0.660 59.599 59.018 -0.132 0.000 1.744 87 C CB -1.245 26.437 27.740 -0.097 0.000 1.989 87 C HN 0.662 nan 8.230 nan 0.000 0.491 88 A N 0.530 123.291 122.820 -0.098 0.000 1.902 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 88 A C 2.189 179.727 177.584 -0.076 0.000 1.181 88 A CA 2.483 54.472 52.037 -0.079 0.000 0.623 88 A CB -1.122 17.838 19.000 -0.065 0.000 0.818 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 T N 0.492 114.994 114.554 -0.087 0.000 2.720 89 T HA -0.108 4.241 4.350 -0.000 0.000 0.268 89 T C 1.605 176.261 174.700 -0.073 0.000 1.037 89 T CA 1.657 63.710 62.100 -0.077 0.000 1.144 89 T CB -0.327 68.486 68.868 -0.091 0.000 0.864 89 T HN 0.389 nan 8.240 nan 0.000 0.444 90 L N -0.107 121.063 121.223 -0.089 0.000 2.529 90 L HA 0.318 4.658 4.340 -0.000 0.000 0.223 90 L C 1.852 178.684 176.870 -0.064 0.000 1.113 90 L CA 0.335 55.131 54.840 -0.074 0.000 0.861 90 L CB -0.246 41.763 42.059 -0.083 0.000 1.012 90 L HN 0.494 nan 8.230 nan 0.000 0.461 91 G N 1.233 109.993 108.800 -0.067 0.000 2.137 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 91 G C 0.148 175.011 174.900 -0.061 0.000 1.002 91 G CA -0.314 44.749 45.100 -0.061 0.000 0.702 91 G HN 0.269 nan 8.290 nan 0.000 0.515 92 I N 1.512 122.044 120.570 -0.064 0.000 2.471 92 I HA 0.311 4.480 4.170 -0.000 0.000 0.286 92 I C 1.729 177.786 176.117 -0.100 0.000 1.079 92 I CA 0.651 61.919 61.300 -0.052 0.000 1.398 92 I CB 1.254 39.234 38.000 -0.033 0.000 1.403 92 I HN 0.266 nan 8.210 nan 0.000 0.530 93 T N 0.079 114.535 114.554 -0.164 0.000 3.010 93 T HA 0.161 4.511 4.350 -0.000 0.000 0.257 93 T C 0.373 174.795 174.700 -0.462 0.000 1.020 93 T CA -0.022 61.887 62.100 -0.319 0.000 0.938 93 T CB -0.238 68.393 68.868 -0.395 0.000 1.049 93 T HN 0.543 nan 8.240 nan 0.000 0.522 94 H N 1.051 120.084 119.070 -0.061 0.000 2.683 94 H HA 0.650 5.206 4.556 -0.001 0.000 0.270 94 H C -1.131 174.137 175.328 -0.100 0.000 1.201 94 H CA -0.763 55.239 56.048 -0.077 0.000 1.277 94 H CB 0.805 30.601 29.762 0.057 0.000 1.400 94 H HN 0.119 nan 8.280 nan 0.000 0.504 95 L N 3.400 124.500 121.223 -0.206 0.000 2.362 95 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 95 L C -1.708 174.949 176.870 -0.355 0.000 0.998 95 L CA -0.769 53.983 54.840 -0.148 0.000 0.820 95 L CB 0.622 42.622 42.059 -0.099 0.000 1.270 95 L HN 0.414 nan 8.230 nan 0.000 0.415 96 Y N 3.633 123.972 120.300 0.064 0.000 2.327 96 Y HA 0.570 5.119 4.550 -0.001 0.000 0.325 96 Y C -0.242 175.695 175.900 0.061 0.000 0.999 96 Y CA -0.590 57.548 58.100 0.064 0.000 1.195 96 Y CB 1.633 40.139 38.460 0.077 0.000 1.132 96 Y HN 0.515 nan 8.280 nan 0.000 0.455 97 Q N 0.849 120.746 119.800 0.162 0.000 2.348 97 Q HA 0.579 4.918 4.340 -0.000 0.000 0.271 97 Q C 0.464 176.530 176.000 0.109 0.000 1.067 97 Q CA -0.581 55.294 55.803 0.120 0.000 0.839 97 Q CB 2.342 31.127 28.738 0.079 0.000 1.354 97 Q HN 0.983 nan 8.270 nan 0.000 0.447 98 G N 1.367 110.222 108.800 0.091 0.000 2.160 98 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 98 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 98 G C -0.180 174.765 174.900 0.076 0.000 1.022 98 G CA 0.232 45.376 45.100 0.073 0.000 0.741 98 G HN 0.409 nan 8.290 nan 0.000 0.508 99 Q N 0.358 120.211 119.800 0.089 0.000 2.368 99 Q HA 0.695 5.035 4.340 -0.000 0.000 0.256 99 Q C 1.171 177.208 176.000 0.060 0.000 0.980 99 Q CA 0.465 56.318 55.803 0.083 0.000 0.887 99 Q CB 1.345 30.146 28.738 0.105 0.000 1.221 99 Q HN 0.296 nan 8.270 nan 0.000 0.458 100 S N 3.443 119.170 115.700 0.045 0.000 2.470 100 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 100 S C 0.117 174.730 174.600 0.023 0.000 1.024 100 S CA 0.312 58.532 58.200 0.033 0.000 0.931 100 S CB 0.192 63.409 63.200 0.027 0.000 0.791 100 S HN 0.651 nan 8.310 nan 0.000 0.513 101 N N 0.526 119.238 118.700 0.020 0.000 2.519 101 N HA 0.338 5.078 4.740 -0.000 0.000 0.286 101 N C -0.142 175.369 175.510 0.002 0.000 1.079 101 N CA -0.458 52.595 53.050 0.005 0.000 0.878 101 N CB 1.303 39.791 38.487 0.002 0.000 1.375 101 N HN 0.004 nan 8.380 nan 0.000 0.514 102 K N 2.932 123.326 120.400 -0.011 0.000 2.393 102 K HA 0.171 4.491 4.320 -0.000 0.000 0.193 102 K C 1.070 177.669 176.600 -0.001 0.000 1.026 102 K CA 0.222 56.508 56.287 -0.001 0.000 1.064 102 K CB 0.406 32.910 32.500 0.007 0.000 0.833 102 K HN 0.517 nan 8.250 nan 0.000 0.521 103 L N 0.919 122.134 121.223 -0.013 0.000 2.201 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 103 L C 2.178 179.088 176.870 0.066 0.000 1.105 103 L CA 1.033 55.903 54.840 0.049 0.000 0.775 103 L CB -0.459 41.606 42.059 0.010 0.000 0.913 103 L HN 0.143 nan 8.230 nan 0.000 0.440 104 I N 0.059 120.634 120.570 0.009 0.000 2.142 104 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 104 I C 2.807 178.876 176.117 -0.080 0.000 1.078 104 I CA 1.369 62.658 61.300 -0.017 0.000 1.343 104 I CB -0.477 37.521 38.000 -0.004 0.000 1.046 104 I HN 0.188 nan 8.210 nan 0.000 0.405 105 A N 0.384 123.108 122.820 -0.159 0.000 1.930 105 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 105 A C 2.276 179.621 177.584 -0.398 0.000 1.175 105 A CA 1.249 52.983 52.037 -0.506 0.000 0.627 105 A CB -0.976 17.603 19.000 -0.701 0.000 0.815 105 A HN 0.496 nan 8.150 nan 0.000 0.443 106 F N 1.089 120.879 119.950 -0.267 0.000 2.134 106 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 106 F C 2.453 178.175 175.800 -0.131 0.000 1.097 106 F CA 1.896 59.798 58.000 -0.163 0.000 1.264 106 F CB -0.084 38.851 39.000 -0.109 0.000 1.001 106 F HN 0.199 nan 8.300 nan 0.000 0.479 107 S N -0.153 115.394 115.700 -0.254 0.000 2.383 107 S HA -0.223 4.246 4.470 -0.000 0.000 0.227 107 S C 1.555 176.010 174.600 -0.240 0.000 1.026 107 S CA 1.438 59.458 58.200 -0.301 0.000 0.981 107 S CB -0.520 62.609 63.200 -0.119 0.000 0.818 107 S HN 0.540 nan 8.310 nan 0.000 0.472 108 D N 1.345 121.642 120.400 -0.171 0.000 2.149 108 D HA -0.065 4.574 4.640 -0.000 0.000 0.198 108 D C 1.761 178.017 176.300 -0.073 0.000 0.990 108 D CA 0.930 54.881 54.000 -0.082 0.000 0.839 108 D CB -0.215 40.579 40.800 -0.011 0.000 0.948 108 D HN 0.290 nan 8.370 nan 0.000 0.460 109 L N -0.264 120.869 121.223 -0.151 0.000 2.056 109 L HA -0.094 4.245 4.340 -0.000 0.000 0.207 109 L C 2.549 179.304 176.870 -0.192 0.000 1.078 109 L CA 0.532 55.293 54.840 -0.132 0.000 0.749 109 L CB -0.286 41.690 42.059 -0.138 0.000 0.901 109 L HN 0.150 nan 8.230 nan 0.000 0.433 110 L N -0.095 120.946 121.223 -0.304 0.000 2.042 110 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 110 L C 3.152 179.923 176.870 -0.165 0.000 1.076 110 L CA 1.806 56.478 54.840 -0.281 0.000 0.749 110 L CB -1.080 40.736 42.059 -0.405 0.000 0.893 110 L HN 0.396 nan 8.230 nan 0.000 0.432 111 E N 0.811 120.930 120.200 -0.135 0.000 2.072 111 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 111 E C 2.131 178.702 176.600 -0.049 0.000 0.982 111 E CA 1.240 57.593 56.400 -0.079 0.000 0.803 111 E CB -0.424 29.239 29.700 -0.061 0.000 0.755 111 E HN 0.478 nan 8.360 nan 0.000 0.453 112 K N -0.673 119.705 120.400 -0.036 0.000 2.147 112 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 112 K C 1.865 178.457 176.600 -0.012 0.000 1.049 112 K CA 1.254 57.542 56.287 0.001 0.000 0.936 112 K CB -0.041 32.489 32.500 0.050 0.000 0.722 112 K HN 0.316 nan 8.250 nan 0.000 0.446 113 L N -0.311 120.878 121.223 -0.056 0.000 2.693 113 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 113 L C 0.175 177.016 176.870 -0.049 0.000 1.127 113 L CA -0.335 54.471 54.840 -0.057 0.000 0.914 113 L CB 0.395 42.390 42.059 -0.107 0.000 1.193 113 L HN 0.029 nan 8.230 nan 0.000 0.502 114 A N 1.465 124.255 122.820 -0.051 0.000 2.466 114 A HA -0.240 4.080 4.320 -0.000 0.000 0.295 114 A C -0.128 177.427 177.584 -0.049 0.000 1.465 114 A CA 0.846 52.856 52.037 -0.045 0.000 0.744 114 A CB -1.895 17.088 19.000 -0.028 0.000 1.098 114 A HN 0.455 nan 8.150 nan 0.000 0.402 115 I N -0.542 119.987 120.570 -0.068 0.000 2.647 115 I HA 0.696 4.865 4.170 -0.000 0.000 0.295 115 I C 0.392 176.466 176.117 -0.071 0.000 1.078 115 I CA -0.405 60.858 61.300 -0.061 0.000 1.048 115 I CB 1.911 39.873 38.000 -0.063 0.000 1.239 115 I HN 0.737 nan 8.210 nan 0.000 0.421 116 A N 7.386 130.181 122.820 -0.042 0.000 2.302 116 A HA 0.557 4.877 4.320 -0.000 0.000 0.285 116 A C -2.101 175.480 177.584 -0.005 0.000 1.105 116 A CA -1.347 50.672 52.037 -0.030 0.000 0.816 116 A CB 0.145 19.137 19.000 -0.013 0.000 1.067 116 A HN 0.621 nan 8.150 nan 0.000 0.489 117 P HA -0.207 nan 4.420 nan 0.000 0.217 117 P C 1.165 178.524 177.300 0.098 0.000 1.148 117 P CA 1.641 64.815 63.100 0.124 0.000 0.828 117 P CB 0.151 31.941 31.700 0.150 0.000 0.783 118 E N -1.032 119.199 120.200 0.052 0.000 2.418 118 E HA -0.108 4.241 4.350 -0.000 0.000 0.197 118 E C 0.723 177.345 176.600 0.037 0.000 1.026 118 E CA 0.851 57.274 56.400 0.039 0.000 0.862 118 E CB -0.900 28.814 29.700 0.024 0.000 0.799 118 E HN 0.311 nan 8.360 nan 0.000 0.518 119 N N 1.021 119.742 118.700 0.035 0.000 2.268 119 N HA 0.093 4.832 4.740 -0.000 0.000 0.204 119 N C -0.430 175.106 175.510 0.043 0.000 1.124 119 N CA 0.092 53.159 53.050 0.028 0.000 0.838 119 N CB 1.295 39.788 38.487 0.011 0.000 0.994 119 N HN -0.005 nan 8.380 nan 0.000 0.489 120 V N 0.824 120.783 119.914 0.076 0.000 2.513 120 V HA 0.677 4.797 4.120 -0.000 0.000 0.299 120 V C 0.006 176.165 176.094 0.110 0.000 1.035 120 V CA -1.106 61.262 62.300 0.113 0.000 0.889 120 V CB 1.634 33.589 31.823 0.220 0.000 0.988 120 V HN 0.086 nan 8.190 nan 0.000 0.440 121 A N 4.058 126.939 122.820 0.101 0.000 2.340 121 A HA 0.839 5.159 4.320 -0.000 0.000 0.331 121 A C -1.477 176.196 177.584 0.147 0.000 1.140 121 A CA -0.561 51.539 52.037 0.105 0.000 0.801 121 A CB 1.109 20.149 19.000 0.067 0.000 1.234 121 A HN 0.906 nan 8.150 nan 0.000 0.469 122 Y N 1.590 121.902 120.300 0.021 0.000 2.354 122 Y HA 0.513 5.063 4.550 -0.001 0.000 0.330 122 Y C -1.119 174.803 175.900 0.037 0.000 1.011 122 Y CA -0.676 57.431 58.100 0.012 0.000 1.099 122 Y CB 1.976 40.403 38.460 -0.056 0.000 1.179 122 Y HN 0.471 nan 8.280 nan 0.000 0.442 123 V N 6.448 126.325 119.914 -0.061 0.000 2.328 123 V HA 0.728 4.847 4.120 -0.000 0.000 0.278 123 V C 0.327 176.466 176.094 0.075 0.000 1.021 123 V CA -0.054 62.277 62.300 0.052 0.000 0.838 123 V CB 0.677 32.499 31.823 -0.001 0.000 0.999 123 V HN 0.927 nan 8.190 nan 0.000 0.447 124 G N 2.622 111.586 108.800 0.273 0.000 2.788 124 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 124 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 124 G C -0.140 174.863 174.900 0.171 0.000 1.305 124 G CA 0.159 45.437 45.100 0.297 0.000 1.005 124 G HN 0.617 nan 8.290 nan 0.000 0.496 125 D N -1.975 118.514 120.400 0.149 0.000 2.345 125 D HA 0.105 4.745 4.640 -0.000 0.000 0.290 125 D C -0.738 175.626 176.300 0.107 0.000 1.107 125 D CA 0.103 54.166 54.000 0.105 0.000 0.836 125 D CB 1.043 41.891 40.800 0.079 0.000 1.406 125 D HN 0.243 nan 8.370 nan 0.000 0.532 126 D N -0.109 120.353 120.400 0.103 0.000 2.559 126 D HA 0.339 4.979 4.640 -0.000 0.000 0.250 126 D C 1.484 177.806 176.300 0.038 0.000 1.135 126 D CA -0.655 53.382 54.000 0.063 0.000 0.955 126 D CB 2.101 42.927 40.800 0.043 0.000 1.442 126 D HN -0.160 nan 8.370 nan 0.000 0.471 127 L N 0.977 122.172 121.223 -0.045 0.000 2.187 127 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 127 L C 2.256 179.151 176.870 0.042 0.000 1.100 127 L CA 0.693 55.517 54.840 -0.027 0.000 0.765 127 L CB -0.284 41.703 42.059 -0.121 0.000 0.904 127 L HN 0.450 nan 8.230 nan 0.000 0.437 128 I N 0.074 120.657 120.570 0.021 0.000 2.567 128 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 128 I C 1.860 177.986 176.117 0.015 0.000 1.184 128 I CA 1.478 62.791 61.300 0.022 0.000 1.451 128 I CB -0.310 37.704 38.000 0.022 0.000 1.089 128 I HN 0.217 nan 8.210 nan 0.000 0.441 129 D N -0.740 119.686 120.400 0.044 0.000 2.317 129 D HA -0.191 4.449 4.640 -0.000 0.000 0.211 129 D C 1.757 177.956 176.300 -0.168 0.000 0.966 129 D CA 0.499 54.482 54.000 -0.029 0.000 0.876 129 D CB -0.282 40.614 40.800 0.160 0.000 0.927 129 D HN 0.583 nan 8.370 nan 0.000 0.519 130 W N 2.155 123.337 121.300 -0.197 0.000 2.381 130 W HA -0.096 4.564 4.660 -0.000 0.000 0.301 130 W C -1.254 175.119 176.519 -0.243 0.000 1.205 130 W CA 0.771 57.996 57.345 -0.201 0.000 1.285 130 W CB -0.927 28.457 29.460 -0.125 0.000 1.133 130 W HN -0.003 nan 8.180 nan 0.000 0.521 131 P HA -0.221 nan 4.420 nan 0.000 0.217 131 P C 1.720 178.631 177.300 -0.648 0.000 1.151 131 P CA 2.182 64.993 63.100 -0.483 0.000 0.849 131 P CB -0.227 31.327 31.700 -0.244 0.000 0.787 132 V N -1.546 117.940 119.914 -0.714 0.000 2.346 132 V HA -0.172 3.947 4.120 -0.000 0.000 0.244 132 V C 2.392 177.882 176.094 -1.006 0.000 1.037 132 V CA 1.615 63.340 62.300 -0.959 0.000 1.029 132 V CB -1.180 30.028 31.823 -1.024 0.000 0.663 132 V HN 0.054 nan 8.190 nan 0.000 0.454 133 M N -0.041 118.978 119.600 -0.969 0.000 2.144 133 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 133 M C 2.219 178.027 176.300 -0.819 0.000 1.067 133 M CA 2.004 56.890 55.300 -0.690 0.000 1.095 133 M CB -0.492 31.917 32.600 -0.318 0.000 1.365 133 M HN 0.391 nan 8.290 nan 0.000 0.406 134 E N 0.538 119.937 120.200 -1.335 0.000 2.153 134 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 134 E C 1.545 177.807 176.600 -0.564 0.000 0.988 134 E CA 1.166 56.844 56.400 -1.203 0.000 0.811 134 E CB 0.202 29.138 29.700 -1.274 0.000 0.746 134 E HN 0.475 nan 8.360 nan 0.000 0.466 135 K N 0.024 120.110 120.400 -0.524 0.000 2.352 135 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 135 K C 0.688 177.189 176.600 -0.165 0.000 1.038 135 K CA 0.309 56.417 56.287 -0.297 0.000 1.023 135 K CB 0.963 33.296 32.500 -0.278 0.000 0.840 135 K HN 0.038 nan 8.250 nan 0.000 0.519 136 V N -1.676 118.104 119.914 -0.224 0.000 3.083 136 V HA 0.327 4.446 4.120 -0.000 0.000 0.306 136 V C 1.357 177.445 176.094 -0.010 0.000 1.077 136 V CA -0.155 62.114 62.300 -0.051 0.000 1.073 136 V CB 1.124 32.925 31.823 -0.037 0.000 1.081 136 V HN 0.184 nan 8.190 nan 0.000 0.474 137 G N 1.199 110.022 108.800 0.038 0.000 2.408 137 G HA2 0.011 3.970 3.960 -0.000 0.000 0.217 137 G HA3 0.011 3.970 3.960 -0.000 0.000 0.217 137 G C 0.344 175.268 174.900 0.040 0.000 1.150 137 G CA 1.035 46.156 45.100 0.035 0.000 0.776 137 G HN 0.789 nan 8.290 nan 0.000 0.542 138 L N 1.777 123.032 121.223 0.053 0.000 2.427 138 L HA 0.532 4.871 4.340 -0.000 0.000 0.264 138 L C -0.065 176.865 176.870 0.100 0.000 0.989 138 L CA -0.845 54.038 54.840 0.070 0.000 0.865 138 L CB 1.798 43.891 42.059 0.056 0.000 1.209 138 L HN 0.060 nan 8.230 nan 0.000 0.430 139 S N 3.751 119.520 115.700 0.115 0.000 2.525 139 S HA 0.856 5.325 4.470 -0.000 0.000 0.278 139 S C -0.431 174.288 174.600 0.199 0.000 1.234 139 S CA -0.642 57.650 58.200 0.154 0.000 1.058 139 S CB 1.644 64.938 63.200 0.156 0.000 0.983 139 S HN 0.384 nan 8.310 nan 0.000 0.495 140 V N 1.937 121.981 119.914 0.216 0.000 2.577 140 V HA 0.779 4.899 4.120 -0.000 0.000 0.303 140 V C 0.065 176.260 176.094 0.168 0.000 1.042 140 V CA -0.743 61.679 62.300 0.203 0.000 0.872 140 V CB 1.432 33.383 31.823 0.212 0.000 0.998 140 V HN 1.207 nan 8.190 nan 0.000 0.423 141 A N 4.116 126.997 122.820 0.101 0.000 2.317 141 A HA 0.855 5.174 4.320 -0.000 0.000 0.327 141 A C -0.088 177.500 177.584 0.007 0.000 1.178 141 A CA -0.575 51.502 52.037 0.066 0.000 0.817 141 A CB 1.471 20.495 19.000 0.040 0.000 1.189 141 A HN 1.403 nan 8.150 nan 0.000 0.489 142 V N 0.523 120.449 119.914 0.020 0.000 3.051 142 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 142 V C 1.508 177.580 176.094 -0.037 0.000 1.083 142 V CA 0.262 62.556 62.300 -0.010 0.000 1.104 142 V CB 0.077 31.906 31.823 0.011 0.000 1.027 142 V HN 1.508 nan 8.190 nan 0.000 0.483 143 A N 2.458 125.246 122.820 -0.053 0.000 1.915 143 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 143 A C 1.485 179.044 177.584 -0.042 0.000 1.198 143 A CA 2.259 54.261 52.037 -0.059 0.000 0.647 143 A CB -0.920 18.052 19.000 -0.046 0.000 0.825 143 A HN 1.235 nan 8.150 nan 0.000 0.456 144 D N -0.920 119.464 120.400 -0.027 0.000 2.525 144 D HA 0.516 5.155 4.640 -0.000 0.000 0.229 144 D C 0.395 176.688 176.300 -0.013 0.000 1.202 144 D CA 0.266 54.251 54.000 -0.025 0.000 0.828 144 D CB -0.742 40.046 40.800 -0.020 0.000 1.008 144 D HN 0.446 nan 8.370 nan 0.000 0.493 145 A N 0.498 123.317 122.820 -0.001 0.000 2.409 145 A HA 0.076 4.395 4.320 -0.000 0.000 0.246 145 A C 0.477 178.082 177.584 0.034 0.000 1.099 145 A CA -0.306 51.751 52.037 0.033 0.000 0.789 145 A CB -0.078 18.948 19.000 0.044 0.000 1.053 145 A HN 0.510 nan 8.150 nan 0.000 0.503 146 H N 1.012 120.073 119.070 -0.015 0.000 3.094 146 H HA 0.014 4.570 4.556 -0.000 0.000 0.320 146 H C -1.579 173.723 175.328 -0.043 0.000 1.000 146 H CA -0.750 55.283 56.048 -0.026 0.000 1.413 146 H CB 0.713 30.461 29.762 -0.022 0.000 1.405 146 H HN 0.235 nan 8.280 nan 0.000 0.586 147 P HA -0.185 nan 4.420 nan 0.000 0.218 147 P C 1.655 178.957 177.300 0.002 0.000 1.150 147 P CA 1.248 64.260 63.100 -0.147 0.000 0.841 147 P CB 0.169 31.723 31.700 -0.244 0.000 0.784 148 L N -2.401 118.957 121.223 0.225 0.000 2.313 148 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 148 L C 2.201 179.043 176.870 -0.047 0.000 1.119 148 L CA 0.462 55.358 54.840 0.093 0.000 0.809 148 L CB -0.489 41.631 42.059 0.102 0.000 0.933 148 L HN 0.002 nan 8.230 nan 0.000 0.449 149 L N -0.232 120.993 121.223 0.003 0.000 2.162 149 L HA -0.050 4.289 4.340 -0.000 0.000 0.205 149 L C 2.239 179.050 176.870 -0.097 0.000 1.086 149 L CA 1.328 56.117 54.840 -0.086 0.000 0.778 149 L CB -0.111 41.956 42.059 0.014 0.000 0.928 149 L HN 0.049 nan 8.230 nan 0.000 0.446 150 I N 0.539 121.078 120.570 -0.052 0.000 2.113 150 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 150 I C -0.407 175.663 176.117 -0.079 0.000 1.064 150 I CA 1.644 62.910 61.300 -0.057 0.000 1.320 150 I CB -1.510 36.457 38.000 -0.055 0.000 1.028 150 I HN 0.295 nan 8.210 nan 0.000 0.406 151 P HA -0.063 nan 4.420 nan 0.000 0.230 151 P C 1.180 178.403 177.300 -0.129 0.000 1.158 151 P CA 1.099 64.140 63.100 -0.099 0.000 0.769 151 P CB -0.058 31.582 31.700 -0.100 0.000 0.807 152 R N -0.455 119.911 120.500 -0.224 0.000 2.161 152 R HA 0.243 4.582 4.340 -0.000 0.000 0.213 152 R C 1.060 177.326 176.300 -0.056 0.000 1.055 152 R CA 0.197 56.086 56.100 -0.352 0.000 0.996 152 R CB -0.295 29.379 30.300 -1.043 0.000 0.901 152 R HN 0.119 nan 8.270 nan 0.000 0.456 153 A N 1.294 124.131 122.820 0.029 0.000 2.351 153 A HA 0.078 4.398 4.320 -0.000 0.000 0.257 153 A C 0.247 177.910 177.584 0.131 0.000 1.087 153 A CA -0.514 51.619 52.037 0.159 0.000 0.798 153 A CB 0.478 19.559 19.000 0.136 0.000 1.033 153 A HN 0.032 nan 8.150 nan 0.000 0.488 154 D N -0.843 119.657 120.400 0.168 0.000 2.144 154 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 154 D C -0.255 176.167 176.300 0.203 0.000 0.984 154 D CA 2.056 56.150 54.000 0.157 0.000 0.834 154 D CB 0.005 40.893 40.800 0.147 0.000 0.955 154 D HN 0.539 nan 8.370 nan 0.000 0.465 155 Y N 0.049 120.381 120.300 0.054 0.000 2.457 155 Y HA 0.386 4.935 4.550 -0.000 0.000 0.343 155 Y C -1.322 174.597 175.900 0.032 0.000 0.994 155 Y CA -0.973 57.149 58.100 0.036 0.000 1.031 155 Y CB 1.672 40.151 38.460 0.031 0.000 1.246 155 Y HN -0.399 nan 8.280 nan 0.000 0.449 156 V N 5.485 125.031 119.914 -0.614 0.000 2.357 156 V HA 0.310 4.430 4.120 -0.000 0.000 0.284 156 V C 0.021 175.612 176.094 -0.839 0.000 1.018 156 V CA -0.640 61.357 62.300 -0.506 0.000 0.841 156 V CB 1.394 33.056 31.823 -0.270 0.000 0.991 156 V HN 0.902 nan 8.190 nan 0.000 0.437 157 T N 2.581 116.828 114.554 -0.512 0.000 2.903 157 T HA 0.178 4.528 4.350 -0.000 0.000 0.314 157 T C 1.035 175.604 174.700 -0.219 0.000 1.078 157 T CA -0.157 61.746 62.100 -0.329 0.000 1.114 157 T CB 0.946 69.750 68.868 -0.107 0.000 0.987 157 T HN 0.521 nan 8.240 nan 0.000 0.548 158 R N 0.732 121.155 120.500 -0.128 0.000 2.119 158 R HA 0.266 4.606 4.340 -0.000 0.000 0.222 158 R C 0.541 176.831 176.300 -0.017 0.000 1.088 158 R CA 0.592 56.669 56.100 -0.038 0.000 0.984 158 R CB -0.130 30.209 30.300 0.066 0.000 0.884 158 R HN 0.606 nan 8.270 nan 0.000 0.447 159 I N 0.710 121.259 120.570 -0.035 0.000 2.428 159 I HA 0.312 4.481 4.170 -0.000 0.000 0.296 159 I C 0.539 176.647 176.117 -0.015 0.000 0.985 159 I CA -1.444 59.853 61.300 -0.005 0.000 1.260 159 I CB 0.929 38.932 38.000 0.007 0.000 1.389 159 I HN 0.043 nan 8.210 nan 0.000 0.484 160 A N 4.290 127.110 122.820 0.001 0.000 2.313 160 A HA 0.580 4.900 4.320 -0.000 0.000 0.261 160 A C 0.780 178.369 177.584 0.008 0.000 1.090 160 A CA -0.114 51.923 52.037 -0.000 0.000 0.807 160 A CB -0.052 18.949 19.000 0.002 0.000 1.055 160 A HN 0.899 nan 8.150 nan 0.000 0.492 161 G N -0.976 107.829 108.800 0.009 0.000 2.321 161 G HA2 0.485 4.445 3.960 -0.000 0.000 0.237 161 G HA3 0.485 4.445 3.960 -0.000 0.000 0.237 161 G C 1.227 176.138 174.900 0.018 0.000 1.282 161 G CA 0.539 45.649 45.100 0.017 0.000 0.886 161 G HN 2.329 nan 8.290 nan 0.000 0.528 162 G N 1.991 110.808 108.800 0.028 0.000 2.184 162 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.264 162 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.264 162 G C 1.170 176.095 174.900 0.041 0.000 0.975 162 G CA 0.605 45.722 45.100 0.029 0.000 0.642 162 G HN 0.763 nan 8.290 nan 0.000 0.536 163 R N -0.428 120.097 120.500 0.041 0.000 2.509 163 R HA 0.425 4.765 4.340 -0.000 0.000 0.297 163 R C 1.495 177.830 176.300 0.058 0.000 0.951 163 R CA 0.815 56.942 56.100 0.046 0.000 1.103 163 R CB 0.946 31.268 30.300 0.036 0.000 1.283 163 R HN 1.307 nan 8.270 nan 0.000 0.534 164 G N 0.439 109.275 108.800 0.059 0.000 2.155 164 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.130 164 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.130 164 G C 0.838 175.755 174.900 0.028 0.000 1.027 164 G CA 0.083 45.224 45.100 0.068 0.000 0.705 164 G HN 0.284 nan 8.290 nan 0.000 0.496 165 A N -0.107 122.720 122.820 0.012 0.000 1.902 165 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 165 A C 2.533 180.111 177.584 -0.010 0.000 1.181 165 A CA 2.555 54.580 52.037 -0.020 0.000 0.623 165 A CB -0.395 18.604 19.000 -0.002 0.000 0.818 165 A HN 1.046 nan 8.150 nan 0.000 0.443 166 V N 0.101 120.030 119.914 0.024 0.000 2.358 166 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 166 V C 2.667 178.784 176.094 0.039 0.000 1.047 166 V CA 2.334 64.655 62.300 0.034 0.000 1.035 166 V CB -0.813 31.042 31.823 0.053 0.000 0.658 166 V HN 0.672 nan 8.190 nan 0.000 0.452 167 R N 0.910 121.446 120.500 0.060 0.000 2.083 167 R HA -0.224 4.115 4.340 -0.000 0.000 0.237 167 R C 2.230 178.568 176.300 0.064 0.000 1.137 167 R CA 2.338 58.498 56.100 0.100 0.000 0.951 167 R CB -0.752 29.636 30.300 0.146 0.000 0.851 167 R HN 0.648 nan 8.270 nan 0.000 0.434 168 E N -0.613 119.533 120.200 -0.089 0.000 2.070 168 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 168 E C 1.752 178.263 176.600 -0.149 0.000 1.004 168 E CA 1.947 58.103 56.400 -0.406 0.000 0.805 168 E CB 0.006 29.277 29.700 -0.715 0.000 0.744 168 E HN 0.252 nan 8.360 nan 0.000 0.451 169 V N 0.508 120.391 119.914 -0.051 0.000 2.295 169 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 169 V C 2.594 178.688 176.094 -0.000 0.000 1.049 169 V CA 1.680 63.974 62.300 -0.010 0.000 1.024 169 V CB -0.579 31.262 31.823 0.029 0.000 0.648 169 V HN 0.539 nan 8.190 nan 0.000 0.447 170 C N 0.197 119.513 119.300 0.027 0.000 2.413 170 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 170 C C 2.574 177.601 174.990 0.061 0.000 1.228 170 C CA 1.035 60.080 59.018 0.045 0.000 1.731 170 C CB -1.139 26.639 27.740 0.064 0.000 2.042 170 C HN 0.588 nan 8.230 nan 0.000 0.468 171 D N 0.515 120.977 120.400 0.104 0.000 2.133 171 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 171 D C 1.876 178.231 176.300 0.091 0.000 0.997 171 D CA 1.055 55.142 54.000 0.145 0.000 0.840 171 D CB -0.580 40.398 40.800 0.298 0.000 0.947 171 D HN 0.375 nan 8.370 nan 0.000 0.452 172 L N 0.427 121.673 121.223 0.038 0.000 2.017 172 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 172 L C 2.183 179.033 176.870 -0.034 0.000 1.073 172 L CA 1.355 56.173 54.840 -0.035 0.000 0.745 172 L CB -0.431 41.524 42.059 -0.174 0.000 0.894 172 L HN 0.030 nan 8.230 nan 0.000 0.432 173 L N -1.291 119.919 121.223 -0.022 0.000 2.046 173 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 173 L C 2.514 179.386 176.870 0.002 0.000 1.077 173 L CA 1.331 56.164 54.840 -0.012 0.000 0.747 173 L CB -0.685 41.373 42.059 -0.002 0.000 0.896 173 L HN 0.308 nan 8.230 nan 0.000 0.432 174 L N -0.725 120.509 121.223 0.017 0.000 2.056 174 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 174 L C 2.583 179.465 176.870 0.021 0.000 1.078 174 L CA 0.700 55.553 54.840 0.023 0.000 0.749 174 L CB -0.513 41.569 42.059 0.038 0.000 0.901 174 L HN 0.223 nan 8.230 nan 0.000 0.433 175 L N 0.547 121.785 121.223 0.025 0.000 2.012 175 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 175 L C 2.626 179.501 176.870 0.008 0.000 1.073 175 L CA 2.081 56.933 54.840 0.021 0.000 0.748 175 L CB -0.732 41.343 42.059 0.027 0.000 0.891 175 L HN 0.157 nan 8.230 nan 0.000 0.431 176 A N -1.413 121.406 122.820 -0.002 0.000 2.019 176 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 176 A C 2.051 179.634 177.584 -0.001 0.000 1.164 176 A CA 1.800 53.833 52.037 -0.008 0.000 0.644 176 A CB -0.458 18.530 19.000 -0.020 0.000 0.805 176 A HN 0.721 nan 8.150 nan 0.000 0.449 177 Q N -1.741 118.060 119.800 0.002 0.000 2.219 177 Q HA 0.325 4.664 4.340 -0.000 0.000 0.209 177 Q C 0.787 176.791 176.000 0.006 0.000 0.854 177 Q CA 0.194 55.999 55.803 0.004 0.000 0.960 177 Q CB 0.468 29.209 28.738 0.004 0.000 1.116 177 Q HN 0.787 nan 8.270 nan 0.000 0.500 178 G N 1.961 110.765 108.800 0.008 0.000 2.221 178 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.265 178 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.265 178 G C 0.477 175.384 174.900 0.011 0.000 1.041 178 G CA 0.676 45.781 45.100 0.009 0.000 0.807 178 G HN 0.328 nan 8.290 nan 0.000 0.502 179 K N -1.247 119.161 120.400 0.014 0.000 2.402 179 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 179 K C 2.082 178.696 176.600 0.023 0.000 1.056 179 K CA -0.123 56.173 56.287 0.015 0.000 1.069 179 K CB 0.326 32.832 32.500 0.011 0.000 0.888 179 K HN 0.231 nan 8.250 nan 0.000 0.546 180 L N 2.044 123.284 121.223 0.029 0.000 2.017 180 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 180 L C 1.407 178.305 176.870 0.046 0.000 1.073 180 L CA 2.036 56.902 54.840 0.043 0.000 0.745 180 L CB -0.187 41.898 42.059 0.044 0.000 0.894 180 L HN 0.131 nan 8.230 nan 0.000 0.432 181 D N -0.487 119.933 120.400 0.033 0.000 2.117 181 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 181 D C 1.769 178.089 176.300 0.034 0.000 0.987 181 D CA 1.196 55.215 54.000 0.032 0.000 0.829 181 D CB -0.073 40.740 40.800 0.021 0.000 0.961 181 D HN 0.425 nan 8.370 nan 0.000 0.460 182 E N 0.550 120.766 120.200 0.026 0.000 2.489 182 E HA 0.162 4.511 4.350 -0.000 0.000 0.193 182 E C 0.505 177.117 176.600 0.020 0.000 1.057 182 E CA -0.106 56.306 56.400 0.021 0.000 0.866 182 E CB 0.061 29.769 29.700 0.013 0.000 0.916 182 E HN 0.114 nan 8.360 nan 0.000 0.500 183 A N 1.950 124.786 122.820 0.027 0.000 2.477 183 A HA 0.185 4.505 4.320 -0.000 0.000 0.246 183 A C 0.259 177.849 177.584 0.010 0.000 1.078 183 A CA 0.127 52.172 52.037 0.013 0.000 0.770 183 A CB 0.356 19.370 19.000 0.025 0.000 1.011 183 A HN -0.192 nan 8.150 nan 0.000 0.494 184 K N 1.464 121.835 120.400 -0.048 0.000 2.345 184 K HA 0.659 4.978 4.320 -0.000 0.000 0.255 184 K C 0.105 176.552 176.600 -0.255 0.000 0.934 184 K CA -0.096 56.143 56.287 -0.080 0.000 0.801 184 K CB 2.095 34.572 32.500 -0.038 0.000 1.137 184 K HN 0.912 nan 8.250 nan 0.000 0.424 185 G N 1.206 109.699 108.800 -0.512 0.000 3.015 185 G HA2 0.581 4.540 3.960 -0.000 0.000 0.281 185 G HA3 0.581 4.540 3.960 -0.000 0.000 0.281 185 G C -1.444 173.195 174.900 -0.435 0.000 1.386 185 G CA -0.457 44.153 45.100 -0.818 0.000 0.959 185 G HN 0.319 nan 8.290 nan 0.000 0.522 186 Q N -0.311 119.331 119.800 -0.263 0.000 2.321 186 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 186 Q C -0.334 175.789 176.000 0.206 0.000 1.032 186 Q CA -0.495 55.336 55.803 0.045 0.000 0.784 186 Q CB 2.109 30.848 28.738 0.002 0.000 1.264 186 Q HN 0.443 nan 8.270 nan 0.000 0.448 187 S N 3.957 119.857 115.700 0.334 0.000 3.024 187 S HA 0.403 4.873 4.470 -0.000 0.000 0.316 187 S C -0.140 174.536 174.600 0.126 0.000 1.197 187 S CA -0.239 58.111 58.200 0.250 0.000 1.097 187 S CB -1.028 62.258 63.200 0.142 0.000 1.471 187 S HN 0.529 nan 8.310 nan 0.000 0.543 188 I N 0.000 120.631 120.570 0.102 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.015 38.000 0.026 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494